/OptErd

Optimized Electron Repulsion Integral computation

Primary LanguageFORTRANGNU Lesser General Public License v2.1LGPL-2.1

OptErd

Build Status

The code can be build with Ninja build system. The script configure.py generate Ninja build file (build.ninja) which builds the libraries (ERD and OED), C interface, and tests.

Requirements

  • Python 2 with ninja-syntax and argparse packages (pip install ninja-syntax argparse)
  • Ninja build system
  • Intel Compiler
  • Intel MPSS for MIC builds (including builds with MIC offload)

Configuration

To generate Ninja build files execute ./configure.py <options...>. Try ./configure --help for the list of options.

Build

After you configured the build, go to the root OptErd directory and run ninja to build the project. The static libraries will be built in lib and the tests will go to test directory.

If you want to remove generated files, run ninja -t clean (note: usually it is not needed as Ninja tracks all dependencies between files, and if you change a C header, all source files that include will be recompiled automatically).